2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane

C17H26FN3 — CID 64569761

IUPAC2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane
SMILESFc1ccc(N2CCN(CC3CCCCCN3)CC2)cc1
InChIInChI=1S/C17H26FN3/c18-15-5-7-17(8-6-15)21-12-10-20(11-13-21)14-16-4-2-1-3-9-19-16/h5-8,16,19H,1-4,9-14H2
InChIKeyHVHKBKXNEKTKMM-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.48
Rot. Bonds3

About 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane (PubChem CID 64569761) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane
PubChem CID64569761
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane
SMILESFc1ccc(N2CCN(CC3CCCCCN3)CC2)cc1
InChIInChI=1S/C17H26FN3/c18-15-5-7-17(8-6-15)21-12-10-20(11-13-21)14-16-4-2-1-3-9-19-16/h5-8,16,19H,1-4,9-14H2
InChIKeyHVHKBKXNEKTKMM-UHFFFAOYSA-N
XLogP2.48
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol
CID 62610058
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane
CID 64569763
1-(2-fluorophenyl)-4-[[(2R)-pyrrolidin-2-yl]methyl]piperazine
CID 93355113
1-phenyl-4-(2-piperidin-2-ylethyl)piperazine
CID 43149880
1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
CID 22689612
4-ethyl-1-(4-fluorophenyl)-1,5-diazocane
CID 54973042
1-[[(2R)-piperidin-2-yl]methyl]piperidin-4-ol
CID 86323612
1-(piperidin-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 55139612
1-(2-chlorophenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
CID 93022446
2-[4-[[(2S)-piperidin-2-yl]methyl]piperazin-1-yl]ethanol
CID 97109268
1-cyclohexyl-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
CID 126542421
[4-(4-fluorophenyl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119827491

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane (CID 64569761) is 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane is Fc1ccc(N2CCN(CC3CCCCCN3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane?
The InChIKey is HVHKBKXNEKTKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3/c18-15-5-7-17(8-6-15)21-12-10-20(11-13-21)14-16-4-2-1-3-9-19-16/h5-8,16,19H,1-4,9-14H2.
What are the key properties of 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane?
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane has a molecular weight of 291.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane is sourced from PubChem (CID 64569761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).